scholarly journals Vaxign-ML: supervised machine learning reverse vaccinology model for improved prediction of bacterial protective antigens

2020 ◽  
Vol 36 (10) ◽  
pp. 3185-3191 ◽  
Author(s):  
Edison Ong ◽  
Haihe Wang ◽  
Mei U Wong ◽  
Meenakshi Seetharaman ◽  
Ninotchka Valdez ◽  
...  
Keyword(s):  
Machine Learning ◽  
Training Data ◽  
Supervised Machine Learning ◽  
Reverse Vaccinology ◽  
Superior Performance ◽  
Supplementary Information ◽  
Gradient Boosting ◽  
Protective Antigens ◽  
Extreme Gradient Boosting ◽  
Rational Vaccine Design

Abstract Motivation Reverse vaccinology (RV) is a milestone in rational vaccine design, and machine learning (ML) has been applied to enhance the accuracy of RV prediction. However, ML-based RV still faces challenges in prediction accuracy and program accessibility. Results This study presents Vaxign-ML, a supervised ML classification to predict bacterial protective antigens (BPAgs). To identify the best ML method with optimized conditions, five ML methods were tested with biological and physiochemical features extracted from well-defined training data. Nested 5-fold cross-validation and leave-one-pathogen-out validation were used to ensure unbiased performance assessment and the capability to predict vaccine candidates against a new emerging pathogen. The best performing model (eXtreme Gradient Boosting) was compared to three publicly available programs (Vaxign, VaxiJen, and Antigenic), one SVM-based method, and one epitope-based method using a high-quality benchmark dataset. Vaxign-ML showed superior performance in predicting BPAgs. Vaxign-ML is hosted in a publicly accessible web server and a standalone version is also available. Availability and implementation Vaxign-ML website at http://www.violinet.org/vaxign/vaxign-ml, Docker standalone Vaxign-ML available at https://hub.docker.com/r/e4ong1031/vaxign-ml and source code is available at https://github.com/VIOLINet/Vaxign-ML-docker. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Predicting the Tool Wear of a Drilling Process Using Novel Machine Learning XGBoost-SDA

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4952
Author(s):  
Mahdi S. Alajmi ◽  
Abdullah M. Almeshal
Keyword(s):  
Machine Learning ◽  
Cast Iron ◽  
Tool Wear ◽  
Flank Wear ◽  
Accurate Prediction ◽  
Superior Performance ◽  
Gradient Boosting ◽  
Support Vector ◽  
Drilling Process ◽  
Extreme Gradient Boosting

Tool wear negatively impacts the quality of workpieces produced by the drilling process. Accurate prediction of tool wear enables the operator to maintain the machine at the required level of performance. This research presents a novel hybrid machine learning approach for predicting the tool wear in a drilling process. The proposed approach is based on optimizing the extreme gradient boosting algorithm’s hyperparameters by a spiral dynamic optimization algorithm (XGBoost-SDA). Simulations were carried out on copper and cast-iron datasets with a high degree of accuracy. Further comparative analyses were performed with support vector machines (SVM) and multilayer perceptron artificial neural networks (MLP-ANN), where XGBoost-SDA showed superior performance with regard to the method. Simulations revealed that XGBoost-SDA results in the accurate prediction of flank wear in the drilling process with mean absolute error (MAE) = 4.67%, MAE = 5.32%, and coefficient of determination R2 = 0.9973 for the copper workpiece. Similarly, for the cast iron workpiece, XGBoost-SDA resulted in surface roughness predictions with MAE = 5.25%, root mean square error (RMSE) = 6.49%, and R2 = 0.975, which closely agree with the measured values. Performance comparisons between SVM, MLP-ANN, and XGBoost-SDA show that XGBoost-SDA is an effective method that can ensure high predictive accuracy about flank wear values in a drilling process.

Exploiting Rules to Enhance Machine Learning in Extracting Information From Multi-Institutional Prostate Pathology Reports

2020 ◽  
pp. 865-874
Author(s):  
Enrico Santus ◽  
Tal Schuster ◽  
Amir M. Tahmasebi ◽  
Clara Li ◽  
Adam Yala ◽  
...  
Keyword(s):  
Machine Learning ◽  
Hybrid Systems ◽  
High Performance ◽  
Feature Model ◽  
Training Data ◽  
Gradient Boosting ◽  
Support Vector ◽  
Data Set ◽  
Extreme Gradient Boosting ◽  
Pathology Reports

PURPOSE Literature on clinical note mining has highlighted the superiority of machine learning (ML) over hand-crafted rules. Nevertheless, most studies assume the availability of large training sets, which is rarely the case. For this reason, in the clinical setting, rules are still common. We suggest 2 methods to leverage the knowledge encoded in pre-existing rules to inform ML decisions and obtain high performance, even with scarce annotations. METHODS We collected 501 prostate pathology reports from 6 American hospitals. Reports were split into 2,711 core segments, annotated with 20 attributes describing the histology, grade, extension, and location of tumors. The data set was split by institutions to generate a cross-institutional evaluation setting. We assessed 4 systems, namely a rule-based approach, an ML model, and 2 hybrid systems integrating the previous methods: a Rule as Feature model and a Classifier Confidence model. Several ML algorithms were tested, including logistic regression (LR), support vector machine (SVM), and eXtreme gradient boosting (XGB). RESULTS When training on data from a single institution, LR lags behind the rules by 3.5% (F1 score: 92.2% v 95.7%). Hybrid models, instead, obtain competitive results, with Classifier Confidence outperforming the rules by +0.5% (96.2%). When a larger amount of data from multiple institutions is used, LR improves by +1.5% over the rules (97.2%), whereas hybrid systems obtain +2.2% for Rule as Feature (97.7%) and +2.6% for Classifier Confidence (98.3%). Replacing LR with SVM or XGB yielded similar performance gains. CONCLUSION We developed methods to use pre-existing handcrafted rules to inform ML algorithms. These hybrid systems obtain better performance than either rules or ML models alone, even when training data are limited.

scholarly journals Applying Deep Neural Networks and Ensemble Machine Learning Methods to Forecast Airborne Ambrosia Pollen

2019 ◽  
Vol 16 (11) ◽  
pp. 1992 ◽  
Author(s):  
Gebreab K. Zewdie ◽  
David J. Lary ◽  
Estelle Levetin ◽  
Gemechu F. Garuma
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Land Surface ◽  
Deep Neural Networks ◽  
Airborne Pollen ◽  
Training Data ◽  
Gradient Boosting ◽  
Learning Approaches ◽  
Ambrosia Pollen ◽  
Extreme Gradient Boosting

Allergies to airborne pollen are a significant issue affecting millions of Americans. Consequently, accurately predicting the daily concentration of airborne pollen is of significant public benefit in providing timely alerts. This study presents a method for the robust estimation of the concentration of airborne Ambrosia pollen using a suite of machine learning approaches including deep learning and ensemble learners. Each of these machine learning approaches utilize data from the European Centre for Medium-Range Weather Forecasts (ECMWF) atmospheric weather and land surface reanalysis. The machine learning approaches used for developing a suite of empirical models are deep neural networks, extreme gradient boosting, random forests and Bayesian ridge regression methods for developing our predictive model. The training data included twenty-four years of daily pollen concentration measurements together with ECMWF weather and land surface reanalysis data from 1987 to 2011 is used to develop the machine learning predictive models. The last six years of the dataset from 2012 to 2017 is used to independently test the performance of the machine learning models. The correlation coefficients between the estimated and actual pollen abundance for the independent validation datasets for the deep neural networks, random forest, extreme gradient boosting and Bayesian ridge were 0.82, 0.81, 0.81 and 0.75 respectively, showing that machine learning can be used to effectively forecast the concentrations of airborne pollen.

scholarly journals Identification of five important genes to predict GBM subtypes

2021 ◽  
Author(s):  
Yang Tang ◽  
Maleeha A Qazi ◽  
Kevin R Brown ◽  
Nicholas Mikolajewicz ◽  
Jason Moffat ◽  
...  
Keyword(s):  
Machine Learning ◽  
Gene Signature ◽  
Supervised Machine Learning ◽  
Gradient Boosting ◽  
Tissue Cell ◽  
Learning Approach ◽  
Gene Set ◽  
Primary Brain Tumour ◽  
Extreme Gradient Boosting ◽  
Machine Learning Approach

Abstract Background Glioblastoma (GBM), the most common and aggressive primary brain tumour in adults, has been classified into three subtypes: classical, mesenchymal and proneural. While the original classification relied on an 840 gene-set, further clarification on true GBM subtypes uses a 150-gene signature to accurately classify GBM into the three subtypes. We hypothesized whether a machine learning approach could be used to identify a smaller gene-set to accurately predict GBM subtype. Methods Using a supervised machine learning approach, extreme gradient boosting (XGBoost), we developed a classifier to predict the three subtypes of glioblastoma (GBM): classical, mesenchymal and proneural. We tested the classifier on in-house GBM tissue, cell lines and xenograft samples to predict their subtype. Results We identified the five most important genes for characterizing the three subtypes based on genes that often exhibited high Importance Scores in our XGBoost analyses. On average, this approach achieved 80.12% accuracy in predicting these three subtypes of GBM. Furthermore, we applied our five-gene classifier to successfully predict the subtype of GBM samples at our centre. Conclusion Our 5-gene set classifier is the smallest classifier to date that can predict GBM subtypes with high accuracy, which could facilitate the future development of a five-gene subtype diagnostic biomarker for routine assays in GBM samples.

A Critical Literature Review on Rock Petrophysical Properties Estimation from Images Based on Direct Simulation and Machine Learning Techniques

2021 ◽  
Author(s):  
Ahmed Samir Rizk ◽  
Moussa Tembely ◽  
Waleed AlAmeri ◽  
Emad W. Al-Shalabi
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Literature Review ◽  
Training Data ◽  
Rock Properties ◽  
Gradient Boosting ◽  
Petrophysical Properties ◽  
Direct Simulation ◽  
Data Set ◽  
Extreme Gradient Boosting

Abstract Estimation of petrophysical properties is essential for accurate reservoir predictions. In recent years, extensive work has been dedicated into training different machine-learning (ML) models to predict petrophysical properties of digital rock using dry rock images along with data from single-phase direct simulations, such as lattice Boltzmann method (LBM) and finite volume method (FVM). The objective of this paper is to present a comprehensive literature review on petrophysical properties estimation from dry rock images using different ML workflows and direct simulation methods. The review provides detailed comparison between different ML algorithms that have been used in the literature to estimate porosity, permeability, tortuosity, and effective diffusivity. In this paper, various ML workflows from the literature are screened and compared in terms of the training data set, the testing data set, the extracted features, the algorithms employed as well as their accuracy. A thorough description of the most commonly used algorithms is also provided to better understand the functionality of these algorithms to encode the relationship between the rock images and their respective petrophysical properties. The review of various ML workflows for estimating rock petrophysical properties from dry images shows that models trained using features extracted from the image (physics-informed models) outperformed models trained on the dry images directly. In addition, certain tree-based ML algorithms, such as random forest, gradient boosting, and extreme gradient boosting can produce accurate predictions that are comparable to deep learning algorithms such as deep neural networks (DNNs) and convolutional neural networks (CNNs). To the best of our knowledge, this is the first work dedicated to exploring and comparing between different ML frameworks that have recently been used to accurately and efficiently estimate rock petrophysical properties from images. This work will enable other researchers to have a broad understanding about the topic and help in developing new ML workflows or further modifying exiting ones in order to improve the characterization of rock properties. Also, this comparison represents a guide to understand the performance and applicability of different ML algorithms. Moreover, the review helps the researchers in this area to cope with digital innovations in porous media characterization in this fourth industrial age – oil and gas 4.0.

Classical scoring functions for docking are unable to exploit large volumes of structural and interaction data

2019 ◽  
Vol 35 (20) ◽  
pp. 3989-3995 ◽  
Author(s):  
Hongjian Li ◽  
Jiangjun Peng ◽  
Pavel Sidorov ◽  
Yee Leung ◽  
Kwong-Sak Leung ◽  
...  
Keyword(s):  
Machine Learning ◽  
Protein Structures ◽  
Superior Performance ◽  
Supplementary Information ◽  
Scoring Functions ◽  
Training Set ◽  
Test Set ◽  
Set Size ◽  
Extreme Gradient Boosting ◽  
The Impact

Abstract Motivation Studies have shown that the accuracy of random forest (RF)-based scoring functions (SFs), such as RF-Score-v3, increases with more training samples, whereas that of classical SFs, such as X-Score, does not. Nevertheless, the impact of the similarity between training and test samples on this matter has not been studied in a systematic manner. It is therefore unclear how these SFs would perform when only trained on protein-ligand complexes that are highly dissimilar or highly similar to the test set. It is also unclear whether SFs based on machine learning algorithms other than RF can also improve accuracy with increasing training set size and to what extent they learn from dissimilar or similar training complexes. Results We present a systematic study to investigate how the accuracy of classical and machine-learning SFs varies with protein-ligand complex similarities between training and test sets. We considered three types of similarity metrics, based on the comparison of either protein structures, protein sequences or ligand structures. Regardless of the similarity metric, we found that incorporating a larger proportion of similar complexes to the training set did not make classical SFs more accurate. In contrast, RF-Score-v3 was able to outperform X-Score even when trained on just 32% of the most dissimilar complexes, showing that its superior performance owes considerably to learning from dissimilar training complexes to those in the test set. In addition, we generated the first SF employing Extreme Gradient Boosting (XGBoost), XGB-Score, and observed that it also improves with training set size while outperforming the rest of SFs. Given the continuous growth of training datasets, the development of machine-learning SFs has become very appealing. Availability and implementation https://github.com/HongjianLi/MLSF Supplementary information Supplementary data are available at Bioinformatics online.

Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning

2020 ◽  
Vol 36 (18) ◽  
pp. 4721-4728
Author(s):  
Jike Wang ◽  
Dongsheng Cao ◽  
Cunchen Tang ◽  
Xi Chen ◽  
Huiyong Sun ◽  
...  
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
High Accuracy ◽  
Free Energy Calculations ◽  
Supplementary Information ◽  
Gradient Boosting ◽  
Partial Charge ◽  
Charge Assignment ◽  
Partial Charges ◽  
Extreme Gradient Boosting

Abstract Motivation Partial atomic charges are usually used to calculate the electrostatic component of energy in many molecular modeling applications, such as molecular docking, molecular dynamics simulations, free energy calculations and so forth. High-level quantum mechanics calculations may provide the most accurate way to estimate the partial charges for small molecules, but they are too time-consuming to be used to process a large number of molecules for high throughput virtual screening. Results We proposed a new molecule descriptor named Atom-Path-Descriptor (APD) and developed a set of APD-based machine learning (ML) models to predict the partial charges for small molecules with high accuracy. In the APD algorithm, the 3D structures of molecules were assigned with atom centers and atom-pair path-based atom layers to characterize the local chemical environments of atoms. Then, based on the APDs, two representative ensemble ML algorithms, i.e. random forest (RF) and extreme gradient boosting (XGBoost), were employed to develop the regression models for partial charge assignment. The results illustrate that the RF models based on APDs give better predictions for all the atom types than those based on traditional molecular fingerprints reported in the previous study. More encouragingly, the models trained by XGBoost can improve the predictions of partial charges further, and they can achieve the average root-mean-square error 0.0116 e on the external test set, which is much lower than that (0.0195 e) reported in the previous study, suggesting that the proposed algorithm is quite promising to be used in partial charge assignment with high accuracy. Availability and implementation The software framework described in this paper is freely available at https://github.com/jkwang93/Atom-Path-Descriptor-based-machine-learning Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Machine learning associated with respiratory oscillometry: a computer-aided diagnosis system for the detection of respiratory abnormalities in systemic sclerosis

2021 ◽  
Vol 20 (1) ◽  
Author(s):  
Domingos S. M. Andrade ◽  
Luigi Maciel Ribeiro ◽  
Agnaldo J. Lopes ◽  
Jorge L. M. Amaral ◽  
Pedro L. Melo
Keyword(s):  
Machine Learning ◽  
Systemic Sclerosis ◽  
Diagnostic Accuracy ◽  
Group Versus ◽  
Machine Learning Algorithms ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Gradient Boosting ◽  
Control Group ◽  
Extreme Gradient Boosting

Abstract Introduction The use of machine learning (ML) methods would improve the diagnosis of respiratory changes in systemic sclerosis (SSc). This paper evaluates the performance of several ML algorithms associated with the respiratory oscillometry analysis to aid in the diagnostic of respiratory changes in SSc. We also find out the best configuration for this task. Methods Oscillometric and spirometric exams were performed in 82 individuals, including controls (n = 30) and patients with systemic sclerosis with normal (n = 22) and abnormal (n = 30) spirometry. Multiple instance classifiers and different supervised machine learning techniques were investigated, including k-Nearest Neighbors (KNN), Random Forests (RF), AdaBoost with decision trees (ADAB), and Extreme Gradient Boosting (XGB). Results and discussion The first experiment of this study showed that the best oscillometric parameter (BOP) was dynamic compliance, which provided moderate accuracy (AUC = 0.77) in the scenario control group versus patients with sclerosis and normal spirometry (CGvsPSNS). In the scenario control group versus patients with sclerosis and altered spirometry (CGvsPSAS), the BOP obtained high accuracy (AUC = 0.94). In the second experiment, the ML techniques were used. In CGvsPSNS, KNN achieved the best result (AUC = 0.90), significantly improving the accuracy in comparison with the BOP (p < 0.01), while in CGvsPSAS, RF obtained the best results (AUC = 0.97), also significantly improving the diagnostic accuracy (p < 0.05). In the third, fourth, fifth, and sixth experiments, different feature selection techniques allowed us to spot the best oscillometric parameters. They resulted in a small increase in diagnostic accuracy in CGvsPSNS (respectively, 0.87, 0.86, 0.82, and 0.84), while in the CGvsPSAS, the best classifier's performance remained the same (AUC = 0.97). Conclusions Oscillometric principles combined with machine learning algorithms provide a new method for diagnosing respiratory changes in patients with systemic sclerosis. The present study's findings provide evidence that this combination may help in the early diagnosis of respiratory changes in these patients.

scholarly journals Predicting COVID-19 mortality risk in Toronto, Canada: a comparison of tree-based and regression-based machine learning methods

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Cindy Feng ◽  
George Kephart ◽  
Elizabeth Juarez-Colunga
Keyword(s):  
Machine Learning ◽  
Mortality Risk ◽  
Predictive Accuracy ◽  
Classification Tree ◽  
Superior Performance ◽  
Gradient Boosting ◽  
Learning Methods ◽  
Linear Discriminant ◽  
Machine Learning Methods ◽  
Extreme Gradient Boosting

Abstract Background Coronavirus disease (COVID-19) presents an unprecedented threat to global health worldwide. Accurately predicting the mortality risk among the infected individuals is crucial for prioritizing medical care and mitigating the healthcare system’s burden. The present study aimed to assess the predictive accuracy of machine learning methods to predict the COVID-19 mortality risk. Methods We compared the performance of classification tree, random forest (RF), extreme gradient boosting (XGBoost), logistic regression, generalized additive model (GAM) and linear discriminant analysis (LDA) to predict the mortality risk among 49,216 COVID-19 positive cases in Toronto, Canada, reported from March 1 to December 10, 2020. We used repeated split-sample validation and k-steps-ahead forecasting validation. Predictive models were estimated using training samples, and predictive accuracy of the methods for the testing samples was assessed using the area under the receiver operating characteristic curve, Brier’s score, calibration intercept and calibration slope. Results We found XGBoost is highly discriminative, with an AUC of 0.9669 and has superior performance over conventional tree-based methods, i.e., classification tree or RF methods for predicting COVID-19 mortality risk. Regression-based methods (logistic, GAM and LASSO) had comparable performance to the XGBoost with slightly lower AUCs and higher Brier’s scores. Conclusions XGBoost offers superior performance over conventional tree-based methods and minor improvement over regression-based methods for predicting COVID-19 mortality risk in the study population.

scholarly journals Machine Learning Models for COVID-19 Detection in Brazil Based on Symptoms (Preprint)

2021 ◽  
Author(s):  
Íris Viana dos Santos Santana ◽  
Andressa C. M. da Silveira ◽  
Álvaro Sobrinho ◽  
Lenardo Chaves e Silva ◽  
Leandro Dias da Silva ◽  
...  
Keyword(s):  
Machine Learning ◽  
Early Stage ◽  
Area Under The Curve ◽  
Supervised Machine Learning ◽  
Gradient Boosting ◽  
Support Vector ◽  
Accuracy Score ◽  
K Nearest Neighbors ◽  
Runny Nose ◽  
Extreme Gradient Boosting

BACKGROUND controlling the COVID-19 outbreak in Brazil is considered a challenge of continental proportions due to the high population and urban density, weak implementation and maintenance of social distancing strategies, and limited testing capabilities. OBJECTIVE to contribute to addressing such a challenge, we present the implementation and evaluation of supervised Machine Learning (ML) models to assist the COVID-19 detection in Brazil based on early-stage symptoms. METHODS firstly, we conducted data preprocessing and applied the Chi-squared test in a Brazilian dataset, mainly composed of early-stage symptoms, to perform statistical analyses. Afterward, we implemented ML models using the Random Forest (RF), Support Vector Machine (SVM), Multilayer Perceptron (MLP), K-Nearest Neighbors (KNN), Decision Tree (DT), Gradient Boosting Machine (GBM), and Extreme Gradient Boosting (XGBoost) algorithms. We evaluated the ML models using precision, accuracy score, recall, the area under the curve, and the Friedman and Nemenyi tests. Based on the comparison, we grouped the top five ML models and measured feature importance. RESULTS the MLP model presented the highest mean accuracy score, with more than 97.85%, when compared to GBM (> 97.39%), RF (> 97.36%), DT (> 97.07%), XGBoost (> 97.06%), KNN (> 95.14%), and SVM (> 94.27%). Based on the statistical comparison, we grouped MLP, GBM, DT, RF, and XGBoost, as the top five ML models, because the evaluation results are statistically indistinguishable. The ML models` importance of features used during predictions varies from gender, profession, fever, sore throat, dyspnea, olfactory disorder, cough, runny nose, taste disorder, and headache. CONCLUSIONS supervised ML models effectively assist the decision making in medical diagnosis and public administration (e.g., testing strategies), based on early-stage symptoms that do not require advanced and expensive exams.

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